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MMsINC code: MMs01820251

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(CC)c1ccccc1C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C15H21NO4/c1-2-20-13-9-6-5-8-12(13)15(19)16-11-7-3-4-10-14(17)18/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3375 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.39167	SlogP: 2.4601	Reactive groups: 0

Topological Properties
Globularity: 0.0123238	Sterimol/B1: 1.969	Sterimol/B2: 2.37758	Sterimol/B3: 2.37935
Sterimol/B4: 8.60505	Sterimol/L: 18.546

Surface and Volume Properties
Accessible surface: 568.283	Positive charged surface: 395.688	Negative charged surface: 172.595	Volume: 278.5
Hydrophobic surface: 409.685	Hydrophilic surface: 158.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01820252
IBS-ZINC02271374